(2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine

C28H33N3O — CID 46877765

IUPAC(2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine
SMILESC=CCN1C[C@H](C)N([C@@H](c2ccc(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C28H33N3O/c1-5-17-30-19-22(3)31(20-21(30)2)28(25-9-8-10-26(18-25)32-4)24-14-12-23(13-15-24)27-11-6-7-16-29-27/h5-16,18,21-22,28H,1,17,19-20H2,2-4H3/t21-,22+,28+/m1/s1
InChIKeyZDXWLVFBWXZKLT-WENCSYSZSA-N
MW427.59 g/mol
LogP5.43
Rot. Bonds7

About (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine

(2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine (PubChem CID 46877765) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name(2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine
PubChem CID46877765
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name(2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine
SMILESC=CCN1C[C@H](C)N([C@@H](c2ccc(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C28H33N3O/c1-5-17-30-19-22(3)31(20-21(30)2)28(25-9-8-10-26(18-25)32-4)24-14-12-23(13-15-24)27-11-6-7-16-29-27/h5-16,18,21-22,28H,1,17,19-20H2,2-4H3/t21-,22+,28+/m1/s1
InChIKeyZDXWLVFBWXZKLT-WENCSYSZSA-N
XLogP5.43
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The IUPAC name of (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine (CID 46877765) is (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine.
What is the SMILES notation for (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The canonical SMILES for (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine is C=CCN1C[C@H](C)N([C@@H](c2ccc(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C.
What is the InChIKey of (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
The InChIKey is ZDXWLVFBWXZKLT-WENCSYSZSA-N. The full InChI is InChI=1S/C28H33N3O/c1-5-17-30-19-22(3)31(20-21(30)2)28(25-9-8-10-26(18-25)32-4)24-14-12-23(13-15-24)27-11-6-7-16-29-27/h5-16,18,21-22,28H,1,17,19-20H2,2-4H3/t21-,22+,28+/m1/s1.
What are the key properties of (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine?
(2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine has a molecular weight of 427.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine is sourced from PubChem (CID 46877765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).